3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide

C21H22N4O2 — CID 54371186

IUPAC3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
SMILESCC(C)c1ccc2ncn(C=CC(=O)NCCc3ccccn3)c(=O)c2c1
InChIInChI=1S/C21H22N4O2/c1-15(2)16-6-7-19-18(13-16)21(27)25(14-24-19)12-9-20(26)23-11-8-17-5-3-4-10-22-17/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,23,26)
InChIKeyUTIHIQSRSUBIAH-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.74
Rot. Bonds6

About 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide

3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide (PubChem CID 54371186) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
PubChem CID54371186
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
SMILESCC(C)c1ccc2ncn(C=CC(=O)NCCc3ccccn3)c(=O)c2c1
InChIInChI=1S/C21H22N4O2/c1-15(2)16-6-7-19-18(13-16)21(27)25(14-24-19)12-9-20(26)23-11-8-17-5-3-4-10-22-17/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,23,26)
InChIKeyUTIHIQSRSUBIAH-UHFFFAOYSA-N
XLogP2.74
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The IUPAC name of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide (CID 54371186) is 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The canonical SMILES for 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide is CC(C)c1ccc2ncn(C=CC(=O)NCCc3ccccn3)c(=O)c2c1.
What is the InChIKey of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide?
The InChIKey is UTIHIQSRSUBIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(2)16-6-7-19-18(13-16)21(27)25(14-24-19)12-9-20(26)23-11-8-17-5-3-4-10-22-17/h3-7,9-10,12-15H,8,11H2,1-2H3,(H,23,26).
What are the key properties of 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide?
3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide has a molecular weight of 362.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-6-propan-2-ylquinazolin-3-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 54371186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).